methyl 3-{[2-(dimethylamino)ethyl]({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)carbamoyl}propanoate

• ChemBase编号: 819920
• 分子式: C22H34FN3O3
• 平均质量: 407.5220632
• 单一同位素质量: 407.25842018
• SMILES: N1(Cc2c(F)cccc2)CC(CN(C(=O)CCC(=O)OC)CCN(C)C)CCC1
• Canonical SMILES: COC(=O)CCC(=O)N(CC1CCCN(C1)Cc1ccccc1F)CCN(C)C
• InChI: InChI=1S/C22H34FN3O3/c1-24(2)13-14-26(21(27)10-11-22(28)29-3)16-18-7-6-12-25(15-18)17-19-8-4-5-9-20(19)23/h4-5,8-9,18H,6-7,10-17H2,1-3H3
• InChIKey: DFSWWIXPHDAAPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[2-(dimethylamino)ethyl]({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)carbamoyl}propanoate
• IUPAC传统名: methyl 3-{[2-(dimethylamino)ethyl]({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)carbamoyl}propanoate
• 别名: methyl 4-([2-(dimethylamino)ethyl]{[1-(2-fluorobenzyl)-3-piperidinyl]methyl}amino)-4-oxobutanoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.5723894
• LogD (pH = 7.4): -0.04773216
• Log P: 1.8026038
• 摩尔折射率: 112.9401 cm^3
• 极化性: 43.7533 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.27
• LOG S: -1.31
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 9